CB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C8A | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | NA2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| NA2 | HN21 | sing | 0.97Å | 1.02Å | |
| NA2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.38Å | |
| C4 | C4A | sing | 1.48Å | 1.40Å | Aromatic |
| C4A | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4A | C8A | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N10 | sing | 1.47Å | 1.49Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| N10 | C14 | sing | 1.39Å | 1.36Å | |
| N10 | CP1 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| N | CA | sing | 1.46Å | 1.49Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | CT | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | CD | sing | 1.51Å | 1.53Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.12Å | |
| CD | OE1 | doub | 1.21Å | 1.26Å | |
| CD | OE2 | sing | 1.34Å | 1.25Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å | |
| CT | O1 | doub | 1.21Å | 1.25Å | |
| CT | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CP1 | CP2 | sing | 1.47Å | 1.45Å | |
| CP1 | HP11 | sing | 1.09Å | 1.12Å | |
| CP1 | HP12 | sing | 1.09Å | 1.12Å | |
| CP2 | CP3 | trip | 1.17Å | 1.20Å | |
| CP3 | HP3 | sing | 1.05Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 122.3° | 120.3° |
| C2 | N1 | HN1 | 107.7° | 119.8° |
| N1 | C2 | NA2 | 121.0° | 118.6° |
| N1 | C2 | N3 | 118.9° | 122.9° |
| C8A | N1 | HN1 | 107.6° | 119.9° |
| N1 | C8A | C4A | 119.5° | 118.5° |
| N1 | C8A | C8 | 120.5° | 121.8° |
| NA2 | C2 | N3 | 120.1° | 118.5° |
| C2 | NA2 | HN21 | 120.9° | 120.1° |
| C2 | NA2 | HN22 | 108.1° | 120.0° |
| C2 | N3 | C4 | 121.7° | 121.8° |
| HN21 | NA2 | HN22 | 108.2° | 120.0° |
| N3 | C4 | O4 | 117.9° | 120.8° |
| N3 | C4 | C4A | 120.0° | 118.4° |
| O4 | C4 | C4A | 122.1° | 120.8° |
| C4 | C4A | C5 | 122.9° | 121.9° |
| C4 | C4A | C8A | 117.2° | 118.1° |
| C5 | C4A | C8A | 119.9° | 120.0° |
| C4A | C5 | C6 | 120.9° | 119.5° |
| C4A | C5 | H5 | 119.1° | 120.2° |
| C4A | C8A | C8 | 119.9° | 119.7° |
| C6 | C5 | H5 | 120.0° | 120.3° |
| C5 | C6 | C7 | 118.9° | 120.4° |
| C5 | C6 | C9 | 122.2° | 119.8° |
| C7 | C6 | C9 | 116.7° | 119.8° |
| C6 | C7 | C8 | 120.1° | 120.7° |
| C6 | C7 | H7 | 120.0° | 119.7° |
| C6 | C9 | N10 | 116.3° | 109.5° |
| C6 | C9 | H91 | 109.7° | 109.5° |
| C6 | C9 | H92 | 109.7° | 109.5° |
| C8 | C7 | H7 | 119.9° | 119.6° |
| C7 | C8 | C8A | 120.2° | 119.7° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| C8A | C8 | H8 | 119.8° | 120.2° |
| N10 | C9 | H91 | 109.7° | 109.5° |
| N10 | C9 | H92 | 109.7° | 109.4° |
| C9 | N10 | C14 | 127.5° | 120.0° |
| C9 | N10 | CP1 | 109.6° | 120.0° |
| H91 | C9 | H92 | 100.4° | 109.5° |
| C14 | N10 | CP1 | 122.9° | 120.1° |
| N10 | C14 | C13 | 122.2° | 120.0° |
| N10 | C14 | C15 | 118.9° | 119.9° |
| N10 | CP1 | CP2 | 106.5° | 109.5° |
| N10 | CP1 | HP11 | 113.3° | 109.4° |
| N10 | CP1 | HP12 | 113.3° | 109.5° |
| C12 | C11 | C16 | 120.4° | 119.8° |
| C12 | C11 | C | 122.9° | 120.1° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C16 | C11 | C | 116.8° | 120.1° |
| C11 | C16 | C15 | 120.0° | 119.9° |
| C11 | C16 | H16 | 120.0° | 120.0° |
| C11 | C | O | 122.5° | 120.0° |
| C11 | C | N | 115.9° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C14 | C13 | H13 | 120.5° | 119.9° |
| C13 | C14 | C15 | 118.9° | 120.1° |
| C14 | C15 | C16 | 120.8° | 120.1° |
| C14 | C15 | H15 | 120.5° | 120.0° |
| C16 | C15 | H15 | 118.7° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| O | C | N | 121.6° | 120.0° |
| C | N | CA | 128.2° | 120.0° |
| C | N | HN | 110.0° | 120.0° |
| CA | N | HN | 121.8° | 120.0° |
| N | CA | CB | 110.7° | 109.5° |
| N | CA | CT | 108.5° | 109.5° |
| N | CA | HA | 109.3° | 109.5° |
| CB | CA | CT | 109.8° | 109.5° |
| CB | CA | HA | 108.1° | 109.4° |
| CA | CB | CG | 114.6° | 109.5° |
| CA | CB | HB1 | 110.3° | 109.4° |
| CA | CB | HB2 | 110.4° | 109.5° |
| CT | CA | HA | 110.4° | 109.5° |
| CA | CT | O1 | 117.3° | 120.0° |
| CA | CT | O2 | 119.1° | 120.0° |
| CG | CB | HB1 | 110.3° | 109.5° |
| CG | CB | HB2 | 110.3° | 109.5° |
| CB | CG | CD | 113.3° | 109.5° |
| CB | CG | HG1 | 110.8° | 109.5° |
| CB | CG | HG2 | 110.8° | 109.5° |
| HB1 | CB | HB2 | 99.9° | 109.5° |
| CD | CG | HG1 | 110.8° | 109.4° |
| CD | CG | HG2 | 110.8° | 109.5° |
| CG | CD | OE1 | 119.4° | 120.0° |
| CG | CD | OE2 | 118.0° | 120.0° |
| HG1 | CG | HG2 | 99.5° | 109.5° |
| OE1 | CD | OE2 | 122.6° | 120.0° |
| CD | OE2 | HOE2 | 118.0° | 119.9° |
| O1 | CT | O2 | 123.6° | 120.0° |
| CT | O2 | HO2 | 119.1° | 120.1° |
| CP2 | CP1 | HP11 | 113.3° | 109.5° |
| CP2 | CP1 | HP12 | 113.3° | 109.5° |
| CP1 | CP2 | CP3 | 176.5° | 180.0° |
| HP11 | CP1 | HP12 | 97.1° | 109.4° |
| CP2 | CP3 | HP3 | 180.0° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8A | HN1 | 125.3° | 179.8° |
| N1 | C2 | NA2 | N3 | 179.4° | 179.8° |
| N1 | C2 | NA2 | HN21 | 180.0° | 179.7° |
| N1 | C2 | NA2 | HN22 | 54.7° | 0.4° |
| N1 | C2 | N3 | C4 | 0.1° | 0.2° |
| C2 | N1 | C8A | C4A | 0.5° | 0.5° |
| C2 | N1 | C8A | C8 | 177.9° | 179.8° |
| C8A | N1 | C2 | NA2 | 176.9° | 179.7° |
| C8A | N1 | C2 | N3 | 2.5° | 0.5° |
| N1 | C8A | C4A | C4 | 3.9° | 0.3° |
| N1 | C8A | C4A | C5 | 175.5° | 179.7° |
| N1 | C8A | C4A | C8 | 178.4° | 179.6° |
| N1 | C8A | C8 | C7 | 176.3° | 179.7° |
| N1 | C8A | C8 | H8 | 3.7° | 0.3° |
| HN1 | N1 | C2 | NA2 | 57.8° | 0.2° |
| HN1 | N1 | C2 | N3 | 122.8° | 179.7° |
| HN1 | N1 | C8A | C4A | 124.8° | 179.6° |
| HN1 | N1 | C8A | C8 | 56.8° | 0.0° |
| C2 | NA2 | HN21 | HN22 | 125.3° | 179.8° |
| NA2 | C2 | N3 | C4 | 179.5° | 179.9° |
| N3 | C2 | NA2 | HN21 | 0.6° | 0.1° |
| N3 | C2 | NA2 | HN22 | 124.7° | 179.7° |
| C2 | N3 | C4 | O4 | 173.7° | 180.0° |
| C2 | N3 | C4 | C4A | 4.6° | 0.0° |
| N3 | C4 | O4 | C4A | 178.3° | 179.9° |
| N3 | C4 | C4A | C5 | 173.0° | 180.0° |
| N3 | C4 | C4A | C8A | 6.4° | 0.1° |
| O4 | C4 | C4A | C5 | 8.7° | 0.0° |
| O4 | C4 | C4A | C8A | 171.9° | 180.0° |
| C4 | C4A | C5 | C8A | 179.4° | 179.9° |
| C4 | C4A | C5 | C6 | 180.0° | 180.0° |
| C4 | C4A | C5 | H5 | 0.0° | 0.0° |
| C4 | C4A | C8A | C8 | 177.7° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 180.0° |
| C4A | C5 | C6 | C7 | 2.4° | 0.1° |
| C4A | C5 | C6 | C9 | 160.1° | 180.0° |
| C5 | C4A | C8A | C8 | 2.9° | 0.1° |
| C8A | C4A | C5 | C6 | 0.6° | 0.1° |
| C8A | C4A | C5 | H5 | 179.4° | 179.9° |
| C4A | C8A | C8 | C7 | 2.1° | 0.1° |
| C4A | C8A | C8 | H8 | 177.9° | 179.9° |
| C5 | C6 | C7 | C9 | 163.5° | 179.9° |
| C5 | C6 | C7 | C8 | 3.2° | 0.1° |
| C5 | C6 | C7 | H7 | 176.8° | 180.0° |
| C5 | C6 | C9 | N10 | 6.9° | 90.0° |
| C5 | C6 | C9 | H91 | 132.3° | 150.0° |
| C5 | C6 | C9 | H92 | 118.3° | 30.0° |
| H5 | C5 | C6 | C7 | 177.5° | 179.9° |
| H5 | C5 | C6 | C9 | 19.9° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C6 | C9 | N10 | 156.0° | 90.1° |
| C7 | C6 | C9 | H91 | 30.7° | 30.0° |
| C7 | C6 | C9 | H92 | 78.7° | 150.0° |
| C9 | C6 | C7 | C8 | 160.3° | 180.0° |
| C9 | C6 | C7 | H7 | 19.7° | 0.0° |
| C6 | C9 | N10 | H91 | 125.3° | 120.0° |
| C6 | C9 | N10 | H92 | 125.3° | 120.0° |
| C6 | C9 | H91 | H92 | 115.5° | 120.0° |
| C6 | C9 | N10 | C14 | 60.9° | 89.9° |
| C6 | C9 | N10 | CP1 | 116.5° | 90.0° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C8A | 179.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.9° | 0.0° |
| N10 | C9 | H91 | H92 | 115.5° | 120.0° |
| C9 | N10 | C14 | CP1 | 177.1° | 179.9° |
| C9 | N10 | C14 | C13 | 155.2° | 5.2° |
| C9 | N10 | C14 | C15 | 24.6° | 174.6° |
| C9 | N10 | CP1 | CP2 | 99.9° | 95.2° |
| C9 | N10 | CP1 | HP11 | 134.8° | 144.9° |
| C9 | N10 | CP1 | HP12 | 25.3° | 24.9° |
| H91 | C9 | N10 | C14 | 64.4° | 150.0° |
| H91 | C9 | N10 | CP1 | 118.2° | 30.0° |
| H92 | C9 | N10 | C14 | 173.8° | 30.0° |
| H92 | C9 | N10 | CP1 | 8.7° | 150.0° |
| N10 | C14 | C13 | C12 | 178.3° | 180.0° |
| N10 | C14 | C13 | C15 | 179.8° | 179.7° |
| N10 | C14 | C13 | H13 | 1.7° | 0.0° |
| N10 | C14 | C15 | C16 | 178.2° | 179.7° |
| N10 | C14 | C15 | H15 | 1.8° | 0.3° |
| C14 | N10 | CP1 | CP2 | 77.7° | 84.9° |
| C14 | N10 | CP1 | HP11 | 47.6° | 35.1° |
| C14 | N10 | CP1 | HP12 | 157.1° | 155.0° |
| CP1 | N10 | C14 | C13 | 21.9° | 174.9° |
| CP1 | N10 | C14 | C15 | 158.3° | 5.4° |
| N10 | CP1 | CP2 | HP11 | 125.3° | 120.0° |
| N10 | CP1 | CP2 | HP12 | 125.2° | 120.0° |
| N10 | CP1 | HP11 | HP12 | 119.3° | 120.0° |
| N10 | CP1 | CP2 | CP3 | 103.6° | 171.4° |
| C12 | C11 | C16 | C | 179.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C11 | C16 | C15 | 2.1° | 0.3° |
| C12 | C11 | C16 | H16 | 177.9° | 180.0° |
| C12 | C11 | C | O | 168.6° | 0.0° |
| C12 | C11 | C | N | 11.1° | 180.0° |
| C16 | C11 | C12 | C13 | 2.2° | 0.0° |
| C16 | C11 | C12 | H12 | 177.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C11 | C | O | 12.4° | 179.9° |
| C16 | C11 | C | N | 167.9° | 0.0° |
| C | C11 | C12 | C13 | 176.8° | 180.0° |
| C | C11 | C12 | H12 | 3.2° | 0.0° |
| C | C11 | C16 | C15 | 176.9° | 179.7° |
| C | C11 | C16 | H16 | 3.1° | 0.0° |
| C11 | C | O | N | 179.6° | 180.0° |
| C11 | C | N | CA | 166.1° | 180.0° |
| C11 | C | N | HN | 13.8° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.9° | 0.3° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | C16 | 2.0° | 0.6° |
| C13 | C14 | C15 | H15 | 178.1° | 180.0° |
| H13 | C13 | C14 | C15 | 178.1° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| H15 | C15 | C16 | H16 | 0.1° | 0.3° |
| O | C | N | CA | 14.2° | 0.0° |
| O | C | N | HN | 165.8° | 179.9° |
| C | N | CA | HN | 180.0° | 179.9° |
| C | N | CA | CB | 98.0° | 150.0° |
| C | N | CA | CT | 141.5° | 90.0° |
| C | N | CA | HA | 21.0° | 30.1° |
| N | CA | CB | CT | 119.8° | 120.1° |
| N | CA | CB | HA | 119.7° | 120.0° |
| N | CA | CT | HA | 119.8° | 120.0° |
| N | CA | CB | CG | 82.6° | 59.9° |
| N | CA | CB | HB1 | 42.6° | 60.0° |
| N | CA | CB | HB2 | 152.1° | 180.0° |
| N | CA | CT | O1 | 131.6° | 149.9° |
| N | CA | CT | O2 | 47.6° | 30.0° |
| HN | N | CA | CB | 82.0° | 30.1° |
| HN | N | CA | CT | 38.6° | 89.9° |
| HN | N | CA | HA | 159.0° | 150.0° |
| CB | CA | CT | HA | 119.1° | 119.9° |
| CA | CB | CG | HB1 | 125.2° | 119.9° |
| CA | CB | CG | HB2 | 125.3° | 120.1° |
| CA | CB | HB1 | HB2 | 116.2° | 120.0° |
| CA | CB | CG | CD | 161.3° | 180.0° |
| CA | CB | CG | HG1 | 73.4° | 60.1° |
| CA | CB | CG | HG2 | 36.0° | 59.9° |
| CB | CA | CT | O1 | 107.3° | 90.0° |
| CB | CA | CT | O2 | 73.5° | 90.1° |
| CT | CA | CB | CG | 157.6° | 180.0° |
| CT | CA | CB | HB1 | 77.2° | 60.0° |
| CT | CA | CB | HB2 | 32.3° | 59.9° |
| CA | CT | O1 | O2 | 179.2° | 179.9° |
| CA | CT | O2 | HO2 | 180.0° | 179.9° |
| HA | CA | CB | CG | 37.1° | 60.0° |
| HA | CA | CB | HB1 | 162.4° | NaN° |
| HA | CA | CB | HB2 | 88.1° | 60.1° |
| HA | CA | CT | O1 | 11.8° | 29.9° |
| HA | CA | CT | O2 | 167.4° | 150.0° |
| CG | CB | HB1 | HB2 | 116.2° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.3° | 120.1° |
| CB | CG | HG1 | HG2 | 116.7° | 120.0° |
| CB | CG | CD | OE1 | 18.5° | 0.0° |
| CB | CG | CD | OE2 | 160.1° | 180.0° |
| HB1 | CB | CG | CD | 36.0° | 60.0° |
| HB1 | CB | CG | HG1 | 161.3° | 180.0° |
| HB1 | CB | CG | HG2 | 89.2° | 60.0° |
| HB2 | CB | CG | CD | 73.5° | 60.0° |
| HB2 | CB | CG | HG1 | 51.8° | 60.0° |
| HB2 | CB | CG | HG2 | 161.3° | 180.0° |
| CD | CG | HG1 | HG2 | 116.6° | 120.0° |
| CG | CD | OE1 | OE2 | 178.5° | 179.9° |
| CG | CD | OE2 | HOE2 | 180.0° | 180.0° |
| HG1 | CG | CD | OE1 | 106.8° | 120.0° |
| HG1 | CG | CD | OE2 | 74.6° | 60.0° |
| HG2 | CG | CD | OE1 | 143.8° | 120.0° |
| HG2 | CG | CD | OE2 | 34.8° | 59.9° |
| OE1 | CD | OE2 | HOE2 | 1.5° | 0.1° |
| O1 | CT | O2 | HO2 | 0.8° | 0.0° |
| CP2 | CP1 | HP11 | HP12 | 119.2° | 120.0° |
| CP1 | CP2 | CP3 | HP3 | 24.3° | 169.0° |
| HP11 | CP1 | CP2 | CP3 | 131.1° | 68.6° |
| HP12 | CP1 | CP2 | CP3 | 21.6° | 51.4° |
